Title

Density functional calculations for H2 adsorption on Fe(OH) 3 by considering molecular orientation

College

College of Science

Department/Unit

Physics

Document Type

Article

Source Title

Shinku/Journal of the Vacuum Society of Japan

Volume

48

Issue

3

First Page

205

Last Page

207

Publication Date

1-1-2005

Abstract

H2 adsorption on Fe(OH)3 is investigated by using the density functional theory (DFT) for the H2 molecular orientation θ= 10° with respect to the surface normal and that for the H 2 molecular orientation θ = 70°. From the PES results of H2-Fe(OH)3 system, we find that for the H2 molecular orientation θ= 10°, a potential well is at Z = 4.2 Å with a depth of around 4.4 meV while for the H2 molecular orientation θ = 70°, a potential well is at Z = 3.0 Å with a depth of around 17.7 meV. The small binding energy and the positions of potential well with respect to the surface of these adsorption states are typical for physisorption.

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Digitial Object Identifier (DOI)

10.3131/jvsj.48.205

Disciplines

Physics

Keywords

Hydrogen—Absorption and adsorption; Binding energy; Iron compounds; Density functionals

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